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Chemical ID: 6708291
Chemical ID:
6708291
Name [?]:
(3-chlorophenyl)-[4-[(2-fluorophenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
c1ccc(c(c1)C[NH+]2CCN(CC2)C(=O)c3cccc(c3)Cl)F
InChi [?]:
InChI=1/C18H18ClFN2O/c19-16-6-3-5-14(12-16)18(23)22-10-8-21(9-11-22)13-15-4-1-2-7-17(15)20/h1-7,12H,8-11,13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,18,6,17,19,3,9,13,10,12,21,7,16,5,20,4,14,22,23,8,11,15/E:(8,9)(10,11)/rA:23nCCCCCCCN+CCNCCCOCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClFN2O+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.2997 |
Area: | 523.679 |
Solvation: | -32.3917 |
Coulombic: | 7.73242 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 333.807 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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